3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid

C18H26F3NO2S — CID 143275238

IUPAC3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid
SMILESCC(c1ccc(C(F)(F)F)cc1)C1(NCCCS(=O)O)CCCCC1
InChIInChI=1S/C18H26F3NO2S/c1-14(15-6-8-16(9-7-15)18(19,20)21)17(10-3-2-4-11-17)22-12-5-13-25(23)24/h6-9,14,22H,2-5,10-13H2,1H3,(H,23,24)
InChIKeyFJFQWUVUHXKRBD-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.71
Rot. Bonds7

About 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid

3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid (PubChem CID 143275238) has the molecular formula C18H26F3NO2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid
PubChem CID143275238
Molecular FormulaC18H26F3NO2S
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC Name3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid
SMILESCC(c1ccc(C(F)(F)F)cc1)C1(NCCCS(=O)O)CCCCC1
InChIInChI=1S/C18H26F3NO2S/c1-14(15-6-8-16(9-7-15)18(19,20)21)17(10-3-2-4-11-17)22-12-5-13-25(23)24/h6-9,14,22H,2-5,10-13H2,1H3,(H,23,24)
InChIKeyFJFQWUVUHXKRBD-UHFFFAOYSA-N
XLogP4.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 119280379
(1-methylcyclohexyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106829569
3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 94385012
1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile
CID 155731325
[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite
CID 59113926
N-ethyl-1-[[(3R)-3-[4-(trifluoromethyl)phenyl]butanoyl]amino]cyclopentane-1-carboxamide
CID 124742880
1-[(1R)-1-(benzenesulfinyl)ethyl]-4-(trifluoromethyl)benzene
CID 102320768
N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxamide
CID 154758708
argon;N-phosphoroso-2-piperidin-1-ylethanamine;praseodymium;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 159175151
1-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 142686187
2-methyl-N-[2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]propanamide
CID 43103125
[1-[4-(trifluoromethyl)anilino]cyclohexyl]methanol
CID 62649108

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid?
The IUPAC name of 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid (CID 143275238) is 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid?
The canonical SMILES for 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid is CC(c1ccc(C(F)(F)F)cc1)C1(NCCCS(=O)O)CCCCC1.
What is the InChIKey of 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid?
The InChIKey is FJFQWUVUHXKRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO2S/c1-14(15-6-8-16(9-7-15)18(19,20)21)17(10-3-2-4-11-17)22-12-5-13-25(23)24/h6-9,14,22H,2-5,10-13H2,1H3,(H,23,24).
What are the key properties of 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid?
3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid has a molecular weight of 377.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 143275238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).